3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid

C17H16ClNO4 — CID 68850750

IUPAC3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid
SMILESCCOC(=O)C(C)(C#N)c1c(C#CC(=O)O)cc(Cl)cc1CC
InChIInChI=1S/C17H16ClNO4/c1-4-11-8-13(18)9-12(6-7-14(20)21)15(11)17(3,10-19)16(22)23-5-2/h8-9H,4-5H2,1-3H3,(H,20,21)
InChIKeyMNKQRLXYPHZGTA-UHFFFAOYSA-N
MW333.77 g/mol
LogP2.68
Rot. Bonds4

About 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid

3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid (PubChem CID 68850750) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid
PubChem CID68850750
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid
SMILESCCOC(=O)C(C)(C#N)c1c(C#CC(=O)O)cc(Cl)cc1CC
InChIInChI=1S/C17H16ClNO4/c1-4-11-8-13(18)9-12(6-7-14(20)21)15(11)17(3,10-19)16(22)23-5-2/h8-9H,4-5H2,1-3H3,(H,20,21)
InChIKeyMNKQRLXYPHZGTA-UHFFFAOYSA-N
XLogP2.68
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-chloro-2-cyano-5-fluorophenyl)acetate
CID 134653101
Ethyl 2-(5-chloro-2-cyano-4-fluorophenyl)acetate
CID 134653107
Ethyl 2-(4-chloro-2-cyano-6-fluorophenyl)acetate
CID 134653138
Ethyl 2-(5-chloro-2-cyano-3-fluorophenyl)acetate
CID 134653141
Ethyl 2-[4-chloro-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134653341
Ethyl 2-[5-chloro-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653343
Ethyl 2-[5-chloro-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 171029988
Diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate
CID 11077762
Ethyl 2-(4-chloro-2-cyanophenyl)propanoate
CID 17821694
4-Cyano-4-(3,4-dichlorophenyl)-7-oxo-7-propoxyheptanoic acid
CID 21200310
4-Cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid
CID 21200314
Diethyl 4-(5-chloro-2-methylphenyl)-4-cyanoheptanedioate
CID 21514683

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid?
The IUPAC name of 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid (CID 68850750) is 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid is CCOC(=O)C(C)(C#N)c1c(C#CC(=O)O)cc(Cl)cc1CC.
What is the InChIKey of 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid?
The InChIKey is MNKQRLXYPHZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-4-11-8-13(18)9-12(6-7-14(20)21)15(11)17(3,10-19)16(22)23-5-2/h8-9H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid?
3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid has a molecular weight of 333.77 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(2-cyano-1-ethoxy-1-oxopropan-2-yl)-3-ethylphenyl]prop-2-ynoic acid is sourced from PubChem (CID 68850750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).